A Insilico Study on Structural aspects of Caffeine by ArgusLab 4 software

Abstract

In this study, the quasi-experimental molecular computational studies of the caffeine compound found in many herbal and the binding properties of the 4QHO protein to the active site were investigated by molecular docking method. For molecular docking, first of all, caffeine molecule, geometry optimization was done in ArgusLab program with semi-experimental PM3 method. The HOMO, LUMO, HOMO-LUMO energy differences and potential energy surface of all optimized molecules were calculated. The selected 4QHO protein crystal structure was obtained from the protein database in *.pdb format and optimized ligand interaction with this crystal structure was studied using ArgusLab. As a result of molecular docking studies, ligand-protein binding energies, hydrogen bond sites and number that can occur between ligand-protein were determined and evaluated.